6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C52H53BN2 — CID 171749713

About 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 171749713) has the molecular formula C52H53BN2 and a molecular weight of 716.82 g/mol. Its IUPAC name is 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 171749713
• Molecular Formula: C52H53BN2
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.43
• IUPAC Name: 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2c(ccc(-c4ccccc4)c2-3)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C52H53BN2/c1-49(2,3)31-18-21-42-36(24-31)39-27-34(52(10,11)12)29-41-48(39)54(42)44-23-20-35(30-16-14-13-15-17-30)45-40-28-33(51(7,8)9)26-38-37-25-32(50(4,5)6)19-22-43(37)55(47(38)40)53(41)46(44)45/h13-29H,1-12H3
• InChIKey: YYSHKXKNHLVGNR-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 171749713) is 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2c(ccc(-c4ccccc4)c2-3)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is YYSHKXKNHLVGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BN2/c1-49(2,3)31-18-21-42-36(24-31)39-27-34(52(10,11)12)29-41-48(39)54(42)44-23-20-35(30-16-14-13-15-17-30)45-40-28-33(51(7,8)9)26-38-37-25-32(50(4,5)6)19-22-43(37)55(47(38)40)53(41)46(44)45/h13-29H,1-12H3.

What are the key properties of 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 716.82 g/mol, XLogP of 12.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 171749713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).